14-(2-butoxy-3-methoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 650273
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(OC)cccc1C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C23H27N3O3/c1-4-5-11-29-23-16(7-6-8-19(23)28-3)17-12-21(27)24-13-18-22(17)26-14-15(2)9-10-20(26)25-18/h6-10,14,17H,4-5,11-13H2,1-3H3,(H,24,27)
• InChIKey: HCFHQDDUWJIIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-butoxy-3-methoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2-butoxy-3-methoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-butoxy-3-methoxyphenyl)-8-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.90767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3444798
• LogD (pH = 7.4): 2.8622453
• Log P: 2.8761473
• 摩尔折射率: 113.0356 cm^3
• 极化性: 43.041176 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.44
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6